9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate

C31H19F3O3S — CID 167843625

IUPAC9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate
SMILESC(/C=C/c1c2ccccc2[o+]c2ccccc12)=C1c2ccccc2Sc2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H19OS.C2HF3O2/c1-5-16-26-22(10-1)20(23-11-2-6-17-27(23)30-26)14-9-15-21-24-12-3-7-18-28(24)31-29-19-8-4-13-25(21)29;3-2(4,5)1(6)7/h1-19H;(H,6,7)/q+1;/p-1/b14-9+;
InChIKeyDSBRUOHGZLYNDQ-KYIGKLDSSA-M
MW528.55 g/mol
LogP7.78
Rot. Bonds2

About 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate

9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate (PubChem CID 167843625) has the molecular formula C31H19F3O3S and a molecular weight of 528.55 g/mol. Its IUPAC name is 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate
PubChem CID167843625
Molecular FormulaC31H19F3O3S
Molecular Weight528.55 g/mol
Exact Mass528.10
IUPAC Name9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate
SMILESC(/C=C/c1c2ccccc2[o+]c2ccccc12)=C1c2ccccc2Sc2ccccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H19OS.C2HF3O2/c1-5-16-26-22(10-1)20(23-11-2-6-17-27(23)30-26)14-9-15-21-24-12-3-7-18-28(24)31-29-19-8-4-13-25(21)29;3-2(4,5)1(6)7/h1-19H;(H,6,7)/q+1;/p-1/b14-9+;
InChIKeyDSBRUOHGZLYNDQ-KYIGKLDSSA-M
XLogP7.78
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate?
The IUPAC name of 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate (CID 167843625) is 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate is C(/C=C/c1c2ccccc2[o+]c2ccccc12)=C1c2ccccc2Sc2ccccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate?
The InChIKey is DSBRUOHGZLYNDQ-KYIGKLDSSA-M. The full InChI is InChI=1S/C29H19OS.C2HF3O2/c1-5-16-26-22(10-1)20(23-11-2-6-17-27(23)30-26)14-9-15-21-24-12-3-7-18-28(24)31-29-19-8-4-13-25(21)29;3-2(4,5)1(6)7/h1-19H;(H,6,7)/q+1;/p-1/b14-9+;.
What are the key properties of 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate?
9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate has a molecular weight of 528.55 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-3-thioxanthen-9-ylideneprop-1-enyl]xanthen-10-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 167843625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).